Details of the Drug

General Information of Drug (ID: DMF8CJ9)

Drug Name
PYRIDINE
Synonyms
Azabenzene; 110-86-1; Azine; Pyridin; Pirydyna; Piridina; Pyridin [German]; Pirydyna [Polish]; Piridina [Italian]; RCRA waste number U196; NCI-C55301; Caswell No. 717; CCRIS 2926; HSDB 118; pyridine-ring; CHEBI:16227; FEMA Number 2966; CP 32; UNII-NH9L3PP67S; EINECS 203-809-9; UN1282; NSC 406123; FEMA No. 2966; RCRA waste no. U196; EPA Pesticide Chemical Code 069202; NH9L3PP67S; AI3-01240; pyridine fraction; JUJWROOIHBZHMG-UHFFFAOYSA-N; MFCD00011732; Pentadeuteropyridine; Pyridine [UN1282] [Flammable liquid]; 7291-22-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 79.1
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C5H5N
IUPAC Name
pyridine
Canonical SMILES
C1=CC=NC=C1
InChI
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChIKey
JUJWROOIHBZHMG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1049
ChEBI ID
CHEMBL266158
CAS Number
110-86-1
TTD ID
D0T8LY
VARIDT ID
DR00680
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane-A synthase (TBXAS1) TTKNWZ4 THAS_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane-A synthase (TBXAS1) DTT TBXAS1 6.56E-01 0.02 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Highly selective inhibitors of thromboxane synthetase. 2. Pyridine derivatives. J Med Chem. 1981 Oct;24(10):1149-55.
2 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.